(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol

C12H20O3 — CID 118518946

IUPAC(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol
SMILESC#C[C@H](OCOC)[C@H](/C=C(\C)CO)CC
InChIInChI=1S/C12H20O3/c1-5-11(7-10(3)8-13)12(6-2)15-9-14-4/h2,7,11-13H,5,8-9H2,1,3-4H3/b10-7+/t11-,12-/m0/s1
InChIKeyYFYJXKHBSMOEHD-SKWDFFSCSA-N
MW212.29 g/mol
LogP1.57
Rot. Bonds7

About (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol

(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol (PubChem CID 118518946) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol.

Molecular Properties

Compound Name(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol
PubChem CID118518946
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol
SMILESC#C[C@H](OCOC)[C@H](/C=C(\C)CO)CC
InChIInChI=1S/C12H20O3/c1-5-11(7-10(3)8-13)12(6-2)15-9-14-4/h2,7,11-13H,5,8-9H2,1,3-4H3/b10-7+/t11-,12-/m0/s1
InChIKeyYFYJXKHBSMOEHD-SKWDFFSCSA-N
XLogP1.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol?
The IUPAC name of (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol (CID 118518946) is (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol.
What is the SMILES notation for (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol?
The canonical SMILES for (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol is C#C[C@H](OCOC)[C@H](/C=C(\C)CO)CC.
What is the InChIKey of (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol?
The InChIKey is YFYJXKHBSMOEHD-SKWDFFSCSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-11(7-10(3)8-13)12(6-2)15-9-14-4/h2,7,11-13H,5,8-9H2,1,3-4H3/b10-7+/t11-,12-/m0/s1.
What are the key properties of (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol?
(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol has a molecular weight of 212.29 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methylhept-2-en-6-yn-1-ol is sourced from PubChem (CID 118518946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).